REMARK Name = BDB063773 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.311 0.537 -1.072 0.00 0.00 -0.188 N ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.219 1.955 -0.978 0.00 0.00 +0.053 A ATOM 3 C LIG 1 0.621 2.558 -0.040 0.00 0.00 +0.026 A ATOM 4 C LIG 1 0.684 3.951 0.043 0.00 0.00 +0.022 A ATOM 5 C LIG 1 -0.092 4.732 -0.812 0.00 0.00 +0.041 A ATOM 6 CL LIG 1 -0.016 6.447 -0.706 0.00 0.00 -0.084 Cl ATOM 7 C LIG 1 -0.929 4.133 -1.753 0.00 0.00 +0.022 A ATOM 8 C LIG 1 -0.992 2.741 -1.836 0.00 0.00 +0.026 A ENDBRANCH 1 2 BRANCH 1 9 ATOM 9 S LIG 1 0.678 -0.272 -2.178 0.00 0.00 +0.076 S ATOM 10 O LIG 1 0.817 0.516 -3.384 0.00 0.00 -0.150 OA ATOM 11 O LIG 1 0.261 -1.659 -2.234 0.00 0.00 -0.150 OA BRANCH 9 15 ATOM 12 C LIG 1 4.743 -0.229 -0.072 0.00 0.00 +0.120 A ATOM 13 C LIG 1 4.402 0.784 -0.974 0.00 0.00 +0.047 A ATOM 14 C LIG 1 3.167 0.775 -1.624 0.00 0.00 +0.032 A ATOM 15 C LIG 1 2.259 -0.249 -1.351 0.00 0.00 +0.109 A ATOM 16 C LIG 1 2.597 -1.281 -0.472 0.00 0.00 +0.032 A ATOM 17 C LIG 1 3.838 -1.264 0.173 0.00 0.00 +0.047 A BRANCH 12 19 ATOM 18 C LIG 1 6.395 -1.114 1.393 0.00 0.00 +0.277 C ATOM 19 O LIG 1 5.980 -0.093 0.494 0.00 0.00 -0.495 OA ENDBRANCH 12 19 ENDBRANCH 9 15 ENDBRANCH 1 9 BRANCH 1 20 ATOM 20 C LIG 1 -1.140 -0.285 -0.149 0.00 0.00 +0.200 C BRANCH 20 21 ATOM 21 C LIG 1 -1.639 0.435 1.107 0.00 0.00 +0.001 A ATOM 22 C LIG 1 -0.969 0.333 2.343 0.00 0.00 +0.049 A ATOM 23 CL LIG 1 0.454 -0.628 2.543 0.00 0.00 -0.083 Cl ATOM 24 C LIG 1 -1.430 1.018 3.470 0.00 0.00 +0.058 A ATOM 25 C LIG 1 -2.558 1.820 3.372 0.00 0.00 +0.125 A ATOM 26 F LIG 1 -2.995 2.477 4.454 0.00 0.00 -0.205 F ATOM 27 C LIG 1 -3.233 1.956 2.169 0.00 0.00 +0.039 A ATOM 28 C LIG 1 -2.776 1.271 1.042 0.00 0.00 +0.010 A ENDBRANCH 20 21 BRANCH 20 29 ATOM 29 C LIG 1 -2.308 -0.867 -0.975 0.00 0.00 +0.190 C ATOM 30 O LIG 1 -2.897 -0.218 -1.843 0.00 0.00 -0.290 OA BRANCH 29 31 ATOM 31 C LIG 1 -2.764 -2.267 -0.713 0.00 0.00 +0.020 A ATOM 32 C LIG 1 -3.466 -2.929 -1.731 0.00 0.00 +0.013 A ATOM 33 C LIG 1 -3.921 -4.238 -1.547 0.00 0.00 +0.020 A ATOM 34 C LIG 1 -3.679 -4.888 -0.340 0.00 0.00 +0.041 A ATOM 35 CL LIG 1 -4.237 -6.497 -0.107 0.00 0.00 -0.084 Cl ATOM 36 C LIG 1 -2.990 -4.239 0.683 0.00 0.00 +0.020 A ATOM 37 C LIG 1 -2.533 -2.929 0.500 0.00 0.00 +0.013 A ENDBRANCH 29 31 ENDBRANCH 20 29 ENDBRANCH 1 20 TORSDOF 8